[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone

C22H21ClF3N3O — CID 59632010

IUPAC[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C22H21ClF3N3O/c23-17-6-2-3-7-18(17)28-19(14-20(27)22(24,25)26)15-8-10-16(11-9-15)21(30)29-12-4-1-5-13-29/h2-3,6-11,14H,1,4-5,12-13,27H2/b20-14-,28-19+
InChIKeyURKZZDDIGKZCKN-SUXXZRLFSA-N
MW435.88 g/mol
LogP5.49
Rot. Bonds4

About [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 59632010) has the molecular formula C22H21ClF3N3O and a molecular weight of 435.88 g/mol. Its IUPAC name is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone
PubChem CID59632010
Molecular FormulaC22H21ClF3N3O
Molecular Weight435.88 g/mol
Exact Mass435.13
IUPAC Name[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C22H21ClF3N3O/c23-17-6-2-3-7-18(17)28-19(14-20(27)22(24,25)26)15-8-10-16(11-9-15)21(30)29-12-4-1-5-13-29/h2-3,6-11,14H,1,4-5,12-13,27H2/b20-14-,28-19+
InChIKeyURKZZDDIGKZCKN-SUXXZRLFSA-N
XLogP5.49
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.88
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 162582694
methyl (3S,4R)-1-[4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 149300521
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
(Z)-3-amino-4,4,4-trifluoro-1-[2-methyl-3-[4-(piperidine-1-carbonyl)phenyl]-2H-pyridin-1-yl]but-2-en-1-one
CID 155058358
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
4-(azocane-1-carbonyl)benzenecarbothioamide
CID 28801480
4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 2050566
[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 91155529
[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-[4-(1,3-dioxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 91148735
phenyl(piperidin-1-yl)methanone;sulfuryl dichloride
CID 174601511
4-(azepane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
CID 22001051

Frequently Asked Questions

What is the IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone (CID 59632010) is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone is N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CCCCC2)cc1)C(F)(F)F.
What is the InChIKey of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is URKZZDDIGKZCKN-SUXXZRLFSA-N. The full InChI is InChI=1S/C22H21ClF3N3O/c23-17-6-2-3-7-18(17)28-19(14-20(27)22(24,25)26)15-8-10-16(11-9-15)21(30)29-12-4-1-5-13-29/h2-3,6-11,14H,1,4-5,12-13,27H2/b20-14-,28-19+.
What are the key properties of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone?
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 435.88 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 59632010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).